Stability and hydrogen storage performance of Na <sub>2</sub> LiXH <sub>6</sub> (X = Zr, V, Cr) double perovskite hydrides <i>via</i> DFT and AIMD
Muhammad Kaleem, Malik Muhammad Asif Iqbal, Asif Nawaz Khan
Abstract
This study aims to provide a comprehensive first-principles investigation, based on density functional theory (DFT) using the GGA-PBE functional, of Na 2 LiXH 6 (X = Zr, V, Cr) double perovskite hydrides that crystallize in the Fm 3̄ m (225) space group.
Topics & Concepts
Hydrogen storageMaterials scienceDensity functional theoryThermal stabilityGravimetric analysisPerovskite (structure)HydrogenStructural stabilityEnergy storageThermodynamicsChemical stabilityMetalDesorptionThermogravimetric analysisThermal energy storageDispersion (optics)Molecular dynamicsPhononThermalWork (physics)Physical chemistryLattice (music)Stability (learning theory)Chemical engineeringChemical physicsHydrogen fuelCrystal structureLattice energyEnthalpyHeat capacityInternal energyEnergy densityHydrogen Storage and MaterialsThermal Expansion and Ionic ConductivityAdvanced Battery Materials and Technologies